Detailed information for compound 1613592
Basic information
Technical information
- TDR Targets ID: 1613592
- Name: (1S,2S)-2-Phenyl-cyclopropanecarboxylic acid [1-quinolin-8-yl-meth-(E)-ylidene]-hydrazide
- MW: 315.368 | Formula: C20H17N3O
-
H donors: 1
H acceptors: 2
LogP: 3.29
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: O=C([C@H]1C[C@@H]1c1ccccc1)N/N=C/c1cccc2c1nccc2
- InChi: 1S/C20H17N3O/c24-20(18-12-17(18)14-6-2-1-3-7-14)23-22-13-16-9-4-8-15-10-5-11-21-19(15)16/h1-11,13,17-18H,12H2,(H,23,24)/b22-13+/t17-,18+/m1/s1
- InChiKey: URXMUFGGIANMSU-HWPLOXAPSA-N
Network
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Synonyms
- MLS000775955
- SMR000439935
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | glucosidase, beta, acid | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | O-Glycosyl hydrolase family 30 protein | 0.0312 | 0.7736 | 0.7736 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.7736 | 1 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.0358 | 0.0358 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.7736 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.7736 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.7736 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.7736 | 1 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.0358 | 0.0126 |
| Loa Loa (eye worm) | O-glycosyl hydrolase family 30 protein | 0.0312 | 0.7736 | 0.7736 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.0358 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.7736 | 1 |
| Echinococcus granulosus | family S10 non peptidase ue S10 family | 0.0355 | 0.8929 | 0.8889 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.0358 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.5091 | 0.1027 |
| Echinococcus multilocularis | family S10 non peptidase ue (S10 family) | 0.0355 | 0.8929 | 0.8889 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.0358 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.0358 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.5091 | 0.1027 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.0358 | 0.0126 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 3.5481 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.9811 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 5.8584 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 8.9125 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.6891 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] | ChEMBL. | No reference |
| Potency (functional) | 18.3564 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.1093 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| Plasmodium falciparum | ChEMBL23 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL1972500
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.